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2-((3-(Trifluormethyl)phenyl)-amino)benzoesäure
FA · FFA · Flufenamic · X25 · CyaY · FARR · ci440 · ANT-1
Identifikatoren & physikalische Daten
| CAS No. | 530-78-9 |
|---|---|
| Summenformel | C14H10F3NO2 |
| Durchschnittliche Molmasse | 281,23 g/mol |
| Monoisotopische Masse | 281,06636322 g/mol |
| SMILES | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 |
| InChIKey | LPEPZBJOKDYZAD-UHFFFAOYSA-N |
| PubChem CID | 3371 |
| ChEMBL | CHEMBL23588 |
| ChEBI | CHEBI:42638 |
| EC No. | 208-494-1 |
| DTXSID | DTXSID7023063 |
| Lokaler Name | 2-((3-(Trifluormethyl)phenyl)-amino)benzoesäure |
Chemische & physikalische Eigenschaften
| XLogP | 5,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 346 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| Arzneimittel | PharmaceuticalsPharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic productsPharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 4.47 |
| Löslichkeit | >42.2 [ug/mL] (The mean of the results at pH 7.4)soluble in organic solvents such as ethanol, DMSO, and dimethyl formamide. The solubility of flufenamic acid in these solvents is approximately 11, 39, and 59 mg/ml, respectively.0.0265 g/L (37 ºC) |
| Human Drugs | Pharmaceuticals |
| Dissociation Constants | 4.09 |
| Collision Cross Section | 160.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7023063] |
| Schmelzpunkt | 132-135 °C(lit.) |
| Siedepunkt | 373.9±42.0 °C(Predicted) |
| Dichte | 1.3380 (estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | pKa 3.9 (Uncertain)3.85 (Uncertain) |
| Aggregatzustand | Crystalline Powder or Chunks |
| Farbe | Off-white to gray-green |
| Merck | 14,4132 |
| BRN | 1996069 |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule)veterinary |
| InChI | 1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) |
| InChIKey | LPEPZBJOKDYZAD-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 5.25 |
| CAS Datenbank | 530-78-9(CAS DataBase Reference) |
| NIST chemische Informationen | Flufenamic acid(530-78-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.8% (1 of 120) of reports.DangerH301 (95.8%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 120 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: Flufenamic acid (EC: 208-494-1) |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29224999 |
| RTECS-Nr. | CB4375000 |
| R-Sätze (R) | 22-36/38 |
| Toxizität | LD50 in mice: 715 mg/kg orally (Zoni) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Flufenamic acid is used for moderate pain and dysmenorrhea, but it should not be used for more than 1 week due to the possibility of nephrotoxicity, gastrointestinal toxicity, and anemia. It is frequently used in combination with the anticoagulant warfarin, the effect of which is strengthened when combined with flufenamic acid.